SubjectsSubjects(version: 956)
Course, academic year 2023/2024
  

The web interface of the Educational Info System will be unavailable from 1 August to 2 August due to planned maintenance.

 

Thank you for your understanding and we apologize for any inconvenience.

Molecular Physical Chemistry and Symetry, Pauli Principle and Symmetry - AP402010
Title: Molecular Physical Chemistry and Symetry, Pauli Principle and Symmetry
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2019
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/1, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
State of the course: taught
Language: English
Teaching methods: full-time
Teaching methods: full-time
Level:  
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Urban Štěpán prof. RNDr. CSc.
Uhlíková Tereza Mgr. Ph.D.
Interchangeability : P402010
Annotation -
The study subject "Introduction to Molecular Physical Chemistry, Pauli Principle and Symmetry" is focused on basic principles and ideas of molecular quantum mechanics. The understanding of its basic concepts, thoughts, intellections and perceptions is strongly accented in comparison to detailed mathematical description. The principal attention is devoted to the mutual relations between the stationary states and particle localization, the wave packet and particle movement, the tunnel phenomenon and uniqueness . The attention is also devoted to the uncertainty concept, spin of particles, angular momentum in the quantum mechanics as well as to the basic quantum mechanical systems. The part of this course is dedicated to the molecular symmetry groups (point as well as permutation - inversion groups), their representations and applications. Selected quantum chemistry methods are introduced as well as fundaments of vibrational and rotational spectroscopy. Finally, some lectures are devoted to weak molecular interactions, to molecular partition functions and is formulated a relationship between the classical thermodynamics and the molecular quantum mechanics.
Last update: Pátková Vlasta (16.11.2018)
Aim of the course -

Students obtain an overview on basic principles and ideas of molecular quantum mechanics. The students will understand mutual relations between the stationary states and particle localization, the wave packet and particle movement, the tunnel phenomenon and uniqueness . The attention will be also devoted to the uncertainty concept, spin of particles, angular momentum in the quantum mechanics as well as to the basic quantum mechanical systems. The students will be also understanding the Pauli Exclusion Principle that makes possible to determine spin statistical weights of levels. Finally, obtain an overview on weak molecular interactions, on molecular partition functions and they will understand a relationship between the classical thermodynamics and the molecular quantum mechanics. The part of this course is dedicated to the molecular symmetry groups (point as well as permutation - inversion groups), their representations and applications.

Last update: Pátková Vlasta (16.11.2018)
Literature -

A: Molecular Quantum Mechanics, 5th.ed., P. Atkins, R. Friedman, Oxford University Press, Oxford 2011.

A: W. Demtroeder: Molecular Physics,Wiley-VCh,2005, Weinheim, ISBN 3-527-40566-6

A: P.R. Bunker, P. Jensen: Fundamentals of Molecular Symmetry, IOP Publishing, 2004, ISBN 0750309415

Last update: Pátková Vlasta (16.11.2018)
Learning resources -

nonZ: P. W. Atkins and R.Friedman: Molecular quantum mechanics (4. edition), Oxford University press, Oxford 2007, ISBN 978-0-19-92498-7

Z: W. Demtroeder:Molecular Physics,Wiley-VCh,2005, Weinheim, ISBN 3-527-40566-6

Z: P.R. Bunker, P. Jensen: Fundamentals of Molecular Symmetry, IOP Publishing, 2004, ISBN 0750309415

D: P. W. Atkins: Physical Chemistry, Oxford University press, 2006, ISBN 1-4292-3127-0

Last update: Urban Štěpán (23.05.2019)
Teaching methods -

Lectures and exercises

Last update: Pátková Vlasta (16.11.2018)
Syllabus -

1. Molecular quantum mechanics and its beginning. Discoveries of Planck, Ritz, Einstein, Bohr, de-Broglie, Heisenberg, Schrodinger, Pauli , Bose, Fermi. Hund, Condon etc.

2. Quantum mechanics, the basic problems the correspondence principle.

3. The basic tasks of molecular quantum mechanics and their solutions (harmonic and Morse oscillator, rigid and semirigid rotor, particle penetration through barrier ).

4. Born- Oppenheimer approximation and quantum mechanical solution of molecules.

5. Chemical bond, bonding anti-bonding orbitals, HOMO, LUMO, Hund’s rules

6. Space and spin degeneracy. Hyperfine structure of energy levels.

7. Spin and angular momenta in quantum mechanics

8. Molecular bonding forces. Weak interactions (intra- and inter molecular) Dispersion and Van der Waals forces.

9. Bosons, fermions, Molecular partition functions, thermodynamic functions.

10. Molecular symmetry, symmetry operations and elements. Identical elements, Pauli principle, Molecular symmetry groups and their representations.

11. Direct product and sum of irreducible representations.

12. Applications of the molecular symmetry groups and their representations.

13. Pauli exclusion principle and applications. Spin (nuclear) statistical weights

Last update: Urban Štěpán (23.05.2019)
Entry requirements -

Basic Math and Physics

Last update: Pátková Vlasta (16.11.2018)
Course completion requirements -

Examen

Last update: Pátková Vlasta (16.11.2018)
 
VŠCHT Praha